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. Author manuscript; available in PMC: 2018 Nov 15.
Published in final edited form as: J Comput Chem. 2017 Sep 22;38(30):2641–2663. doi: 10.1002/jcc.25052

Figure 9.

Figure 9

Molecular weight, number of rotatable bonds, and formal charge histograms for de novo designed molecules using generic libraries. Complete ensembles in blue and the top 50 best scoring molecules are in green.